N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide

C32H37BrN4O6 — CID 178135282

About N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide

N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide (PubChem CID 178135282) has the molecular formula C32H37BrN4O6 and a molecular weight of 653.57 g/mol. Its IUPAC name is N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide
• PubChem CID: 178135282
• Molecular Formula: C32H37BrN4O6
• Molecular Weight: 653.57 g/mol
• Exact Mass: 652.19
• IUPAC Name: N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide
• SMILES: NCCOCCOCCOCCOCCOc1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)nn2-c2ccccc2)cc1
• InChI: InChI=1S/C32H37BrN4O6/c33-26-8-6-25(7-9-26)30-24-31(37(36-30)28-4-2-1-3-5-28)32(38)35-27-10-12-29(13-11-27)43-23-22-42-21-20-41-19-18-40-17-16-39-15-14-34/h1-13,24H,14-23,34H2,(H,35,38)
• InChIKey: VFTJVYWPBFNUTF-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.57
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide?

The IUPAC name of N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide (CID 178135282) is N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide.

What is the SMILES notation for N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide?

The canonical SMILES for N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide is NCCOCCOCCOCCOCCOc1ccc(NC(=O)c2cc(-c3ccc(Br)cc3)nn2-c2ccccc2)cc1.

What is the InChIKey of N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide?

The InChIKey is VFTJVYWPBFNUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN4O6/c33-26-8-6-25(7-9-26)30-24-31(37(36-30)28-4-2-1-3-5-28)32(38)35-27-10-12-29(13-11-27)43-23-22-42-21-20-41-19-18-40-17-16-39-15-14-34/h1-13,24H,14-23,34H2,(H,35,38).

What are the key properties of N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide?

N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide has a molecular weight of 653.57 g/mol, XLogP of 4.96, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(4-bromophenyl)-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 178135282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).